Public Member Functions
	SimpleAtom (const loos::pAtom &a)

	SimpleAtom (const loos::pAtom &a, const loos::SharedPeriodicBox &b, const bool c=true)

void	attach (const loos::pAtom &a)

loos::pAtom	attachedTo () const

loos::pAtom	rawAtom () const

double	distance2 (const SimpleAtom &s) const

double	angle (const SimpleAtom &s) const

bool	hydrogenBond (const SimpleAtom &other) const

loos::AtomicGroup	findHydrogenBonds (const std::vector< SimpleAtom > &group, const bool findFirstOnly=true)

std::vector< uint >	findHydrogenBondsVector (const std::vector< SimpleAtom > &group)

BondMatrix	findHydrogenBondsMatrix (const std::vector< SimpleAtom > &group, loos::pTraj &traj, loos::AtomicGroup &model, const uint maxt) const

BondMatrix	findHydrogenBondsMatrix (const std::vector< SimpleAtom > &group, loos::pTraj &traj, loos::AtomicGroup &model) const

Static Public Member Functions
static bool	debuggingMode ()

static void	debuggingMode (const bool b)

static double	innerRadius ()

static void	innerRadius (const double r)

static double	outerRadius ()

static void	outerRadius (const double r)

static double	maxDeviation ()

static void	maxDeviation (const double d)

static std::vector< SimpleAtom >	processSelection (const std::string &selection, const loos::AtomicGroup &system, const bool use_periodicity=false)

Friends
std::ostream &	operator<< (std::ostream &os, const SimpleAtom &s)

The documentation for this class was generated from the following files:

Public Member Functions

Static Public Member Functions